10-(cyclohexylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 186090
• Molecular Formular: C23H22N2O2
• Molecular Mass: 358.43298
• Monoisotopic Mass: 358.16812795
• SMILES: c12c3c(c(=O)c4c2cccc4)c(NC2CCCCC2)ccc3n(c(=O)c1)C
• Canonical SMILES: O=c1c2ccccc2c2c3c1c(ccc3n(c(=O)c2)C)NC1CCCCC1
• InChI: InChI=1S/C23H22N2O2/c1-25-19-12-11-18(24-14-7-3-2-4-8-14)22-21(19)17(13-20(25)26)15-9-5-6-10-16(15)23(22)27/h5-6,9-14,24H,2-4,7-8H2,1H3
• InChIKey: JZGUXCXDBKBCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(cyclohexylamino)-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 10-(cyclohexylamino)-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164242000
• PubChem CID: 88858

CALCULATED PROPERTIES

• Acid pKa: 18.242826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3012395
• LogD (pH = 7.4): 4.302546
• Log P: 4.3025627
• Molar Refractivity: 117.6733 cm^3
• Polarizability: 40.367973 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds